GENERAL INFO

Title: 000156553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -876.795988505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8994 2.5062 -1.0308 4.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9907 -108.0862 -117.8121 8.8873 -9.5796 -6.3344

JOB |

Energies

Energy Value Units
SCF Done: -876.795999937 Eh
Zero-point correction 0.259435 Eh
Thermal correction to Energy 0.277890 Eh
Thermal correction to Enthalpy 0.278834 Eh
Thermal correction to Gibbs Free Energy 0.209379 Eh
Sum of electronic and zero-point Energies -876.536565 Eh
Sum of electronic and thermal Energies -876.518110 Eh
Sum of electronic and thermal Enthalpies -876.517166 Eh
Sum of electronic and thermal Free Energies -876.586621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7167 -2.7216 -1.1527 4.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9246 -109.1377 -118.9716 9.0839 8.9939 5.1291

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